2-chloro-4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 464189
• 分子式: C22H28ClNO4
• 平均质量: 405.91502
• 单一同位素质量: 405.17068606
• SMILES: c1(c(cc(cc1OC)CN1CC(Cc2cc(OC)ccc2)(CO)CCC1)Cl)O
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C22H28ClNO4/c1-27-18-6-3-5-16(9-18)12-22(15-25)7-4-8-24(14-22)13-17-10-19(23)21(26)20(11-17)28-2/h3,5-6,9-11,25-26H,4,7-8,12-15H2,1-2H3
• InChIKey: SYOTVEJLSOREMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[3-(hydroxymethyl)-3-(3-methoxybenzyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.633733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.629032
• LogD (pH = 7.4): 3.2622938
• Log P: 3.4485009
• 摩尔折射率: 111.7952 cm^3
• 极化性: 43.52448 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.18
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5